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Effects of Opposite Atoms on Electronic Structure and Optical Absorption of Two-Dimensional Hexagonal Boron Nitride
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-04-23 , DOI: 10.1002/adts.202300061 You‐Zhao Lan 1
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-04-23 , DOI: 10.1002/adts.202300061 You‐Zhao Lan 1
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The first-principles many-body GW and Bethe–Salpeter equation (BSE) calculations on the 2D hexagonal boron nitride (2D-hBN) to explore the effects of opposite atoms on the electronic structure and linear one-photon absorption (OPA) are performed. Five AA- and AB-stacked bilayer and eight AAB-stacked trilayer structures are considered. The AAB-stacked trilayer hBN (TL-BN) structures are constructed by mixing the AA- and AB-stacked bilayer hBN (BL-BN). It is shown that the GW approximation gives rise to different types (i.e., indirect or direct) of fundamental bandgaps from the independent particle approximation for all structures except those dominated by the B–B opposite. The stacking modes dominated by the B–B opposite have a direct fundamental bandgap in both approximations. The OPA spectra are calculated by solving the BSE combined with the GW quasi-particle correction. The binding energy and Davydov splitting of excitons of TL-BN strongly depend on the opposite atoms and are related to the role of the stacking BL-BN substructure. Finally, taking the six-layer and below AB-stacked structures as examples, it is shown that the B–B opposite unit is helpful in constructing the turbostratic-phase-like stacking structures with a direct fundamental bandgap which are more suitable for optoelectronic applications.
中文翻译：
异性原子对二维六方氮化硼电子结构和光学吸收的影响
对二维六方氮化硼（2D- h BN ）进行第一性原理多体引力波和Bethe-Salpeter方程（BSE）计算，探讨相反原子对电子结构和线性单光子吸收（OPA）的影响：执行。考虑了五个 AA 和 AB 堆叠的双层结构以及八个 AAB 堆叠的三层结构。AAB 堆叠三层h BN (TL-BN) 结构是通过混合 AA 和 AB 堆叠双层h构建的。BN (BL-BN)。结果表明，对于除 B-B 相反结构以外的所有结构，GW 近似都会从独立粒子近似中产生不同类型（即间接或直接）的基本带隙。B-B 相反的堆叠模式在两种近似中都具有直接的基本带隙。OPA 光谱是通过求解 BSE 并结合 GW 准粒子校正来计算的。TL-BN 激子的结合能和达维多夫分裂强烈依赖于相反的原子，并且与堆叠 BL-BN 子结构的作用有关。最后以六层及以下AB叠层结构为例，
更新日期：2023-04-23
中文翻译：
异性原子对二维六方氮化硼电子结构和光学吸收的影响
对二维六方氮化硼（2D- h BN ）进行第一性原理多体引力波和Bethe-Salpeter方程（BSE）计算，探讨相反原子对电子结构和线性单光子吸收（OPA）的影响：执行。考虑了五个 AA 和 AB 堆叠的双层结构以及八个 AAB 堆叠的三层结构。AAB 堆叠三层h BN (TL-BN) 结构是通过混合 AA 和 AB 堆叠双层h构建的。BN (BL-BN)。结果表明，对于除 B-B 相反结构以外的所有结构，GW 近似都会从独立粒子近似中产生不同类型（即间接或直接）的基本带隙。B-B 相反的堆叠模式在两种近似中都具有直接的基本带隙。OPA 光谱是通过求解 BSE 并结合 GW 准粒子校正来计算的。TL-BN 激子的结合能和达维多夫分裂强烈依赖于相反的原子，并且与堆叠 BL-BN 子结构的作用有关。最后以六层及以下AB叠层结构为例，
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